FMO DATABASE

FMODB ID: Z6G8N

Calculation Name: 5E38-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E38

Chain ID: A

ChEMBL ID:

UniProt ID: P9WFF3

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	211
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2183192.920978
FMO2-HF: Nuclear repulsion	2105598.784041
FMO2-HF: Total energy	-77594.136938
FMO2-MP2: Total energy	-77821.448563

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-6:GLY)

Summations of interaction energy for fragment #1(A:-6:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.038	-8.421	0.806	-3.031	-3.393	0.001

Interaction energy analysis for fragmet #1(A:-6:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-4	ALA	0	0.042	0.006	3.785	-0.539	1.299	-0.015	-1.060	-0.763	0.006
4	A	-3	PHE	0	-0.015	-0.001	6.645	-0.065	-0.065	0.000	0.000	0.000	0.000
5	A	-2	GLN	0	0.038	0.027	10.320	0.052	0.052	0.000	0.000	0.000	0.000
6	A	-1	GLY	0	-0.065	0.061	13.803	0.063	0.063	0.000	0.000	0.000	0.000
7	A	0	ALA	0	-0.002	-0.107	17.294	0.013	0.013	0.000	0.000	0.000	0.000
8	A	1	VAL	0	-0.002	0.011	16.020	0.016	0.016	0.000	0.000	0.000	0.000
9	A	2	GLN	0	-0.031	-0.012	14.729	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	3	VAL	0	0.049	0.004	12.532	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	4	HIS	0	-0.053	-0.026	8.656	0.074	0.074	0.000	0.000	0.000	0.000
12	A	5	VAL	0	-0.019	-0.007	7.784	0.123	0.123	0.000	0.000	0.000	0.000
13	A	6	VAL	0	-0.011	-0.003	4.125	-0.973	-0.883	-0.001	-0.034	-0.055	0.000
14	A	7	ASP	-1	-0.915	-0.946	3.492	-0.463	-0.013	0.009	-0.127	-0.333	0.000
15	A	8	HIS	0	0.034	0.018	2.374	-0.820	0.966	0.683	-0.932	-1.537	0.002
16	A	9	PRO	0	0.026	0.004	3.902	-0.161	0.015	0.005	-0.035	-0.146	0.000
17	A	10	LEU	0	-0.022	-0.019	6.844	-0.284	-0.284	0.000	0.000	0.000	0.000
18	A	11	ALA	0	0.078	0.033	6.344	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	12	ALA	0	0.073	0.039	7.746	0.098	0.098	0.000	0.000	0.000	0.000
20	A	13	ALA	0	-0.044	-0.005	9.436	0.086	0.086	0.000	0.000	0.000	0.000
21	A	14	ARG	1	0.925	0.962	11.224	0.124	0.124	0.000	0.000	0.000	0.000
22	A	15	LEU	0	0.083	0.086	11.823	0.058	0.058	0.000	0.000	0.000	0.000
23	A	16	THR	0	-0.059	-0.063	13.196	0.056	0.056	0.000	0.000	0.000	0.000
24	A	17	THR	0	-0.141	-0.121	15.514	0.034	0.034	0.000	0.000	0.000	0.000
25	A	18	LEU	0	0.008	0.007	15.001	0.019	0.019	0.000	0.000	0.000	0.000
26	A	19	ARG	1	0.894	0.936	15.068	0.435	0.435	0.000	0.000	0.000	0.000
27	A	20	ASP	-1	-0.851	-0.908	19.846	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	21	GLU	-1	-0.890	-0.931	21.934	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	22	ARG	1	0.788	0.876	23.008	0.057	0.057	0.000	0.000	0.000	0.000
30	A	23	THR	0	-0.077	-0.019	21.433	0.011	0.011	0.000	0.000	0.000	0.000
31	A	24	ASP	-1	-0.824	-0.908	24.710	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	25	ASN	0	0.057	0.015	24.825	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	26	ALA	0	-0.045	-0.014	24.665	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	27	GLY	0	0.033	0.010	22.486	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	28	PHE	0	0.011	0.017	20.647	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	29	ARG	1	0.958	0.965	20.067	0.110	0.110	0.000	0.000	0.000	0.000
37	A	30	ALA	0	-0.076	-0.032	20.176	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	31	ALA	0	-0.046	-0.017	16.603	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	32	LEU	0	0.024	0.006	15.369	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	33	ARG	1	0.930	0.965	15.749	0.103	0.103	0.000	0.000	0.000	0.000
41	A	34	GLU	-1	-0.877	-0.935	13.288	-0.225	-0.225	0.000	0.000	0.000	0.000
42	A	35	LEU	0	-0.051	-0.023	9.770	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	36	THR	0	0.004	-0.007	11.303	-0.194	-0.194	0.000	0.000	0.000	0.000
44	A	37	LEU	0	0.078	0.053	11.279	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	38	LEU	0	-0.089	-0.026	7.170	-0.103	-0.103	0.000	0.000	0.000	0.000
46	A	39	LEU	0	0.002	0.001	7.858	-0.437	-0.437	0.000	0.000	0.000	0.000
47	A	40	ILE	0	0.042	0.023	9.691	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	41	TYR	0	-0.053	-0.024	6.577	0.173	0.173	0.000	0.000	0.000	0.000
49	A	42	GLU	-1	-0.930	-0.983	3.119	-9.757	-8.480	0.125	-0.843	-0.559	-0.007
50	A	43	ALA	0	-0.027	-0.001	7.443	0.138	0.138	0.000	0.000	0.000	0.000
51	A	44	THR	0	-0.065	-0.034	10.885	0.224	0.224	0.000	0.000	0.000	0.000
52	A	45	ARG	1	0.905	0.969	6.231	1.758	1.758	0.000	0.000	0.000	0.000
53	A	46	ASP	-1	-0.904	-0.954	11.050	-0.561	-0.561	0.000	0.000	0.000	0.000
54	A	47	ALA	0	0.096	0.027	14.743	0.021	0.021	0.000	0.000	0.000	0.000
55	A	48	PRO	0	-0.031	0.022	16.553	0.036	0.036	0.000	0.000	0.000	0.000
56	A	49	CYS	0	-0.109	-0.077	19.434	0.037	0.037	0.000	0.000	0.000	0.000
57	A	50	GLU	-1	-0.894	-0.960	22.240	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	51	PRO	0	-0.046	-0.026	24.106	0.006	0.006	0.000	0.000	0.000	0.000
59	A	52	VAL	0	-0.001	0.007	25.424	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	53	PRO	0	-0.008	0.003	28.002	0.012	0.012	0.000	0.000	0.000	0.000
61	A	54	ILE	0	-0.005	-0.004	27.427	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	55	ARG	1	0.916	0.943	31.400	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	56	THR	0	-0.015	0.028	30.087	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	57	PRO	0	0.021	-0.017	31.946	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	58	LEU	0	-0.054	-0.023	32.822	0.000	0.000	0.000	0.000	0.000	0.000
66	A	59	ALA	0	0.020	0.014	34.026	0.004	0.004	0.000	0.000	0.000	0.000
67	A	60	GLU	-1	-0.903	-0.963	33.623	0.013	0.013	0.000	0.000	0.000	0.000
68	A	61	THR	0	-0.028	-0.016	28.365	0.005	0.005	0.000	0.000	0.000	0.000
69	A	62	VAL	0	0.008	0.000	26.940	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	63	GLY	0	-0.018	0.003	24.600	0.013	0.013	0.000	0.000	0.000	0.000
71	A	64	SER	0	-0.028	-0.008	20.435	0.003	0.003	0.000	0.000	0.000	0.000
72	A	65	ARG	1	0.971	0.972	21.866	0.097	0.097	0.000	0.000	0.000	0.000
73	A	66	LEU	0	0.021	0.019	17.635	0.003	0.003	0.000	0.000	0.000	0.000
74	A	67	THR	0	-0.045	0.002	21.185	0.012	0.012	0.000	0.000	0.000	0.000
75	A	68	LYS	1	0.940	0.953	21.947	0.177	0.177	0.000	0.000	0.000	0.000
76	A	69	PRO	0	0.022	0.019	21.203	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	70	PRO	0	0.001	0.005	18.587	0.012	0.012	0.000	0.000	0.000	0.000
78	A	71	LEU	0	0.016	0.015	21.572	0.018	0.018	0.000	0.000	0.000	0.000
79	A	72	LEU	0	-0.014	-0.013	19.126	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	73	VAL	0	0.030	0.003	22.039	0.034	0.034	0.000	0.000	0.000	0.000
81	A	74	PRO	0	-0.013	0.002	22.542	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	75	VAL	0	0.002	0.015	23.073	0.033	0.033	0.000	0.000	0.000	0.000
83	A	76	LEU	0	-0.030	0.007	25.091	0.000	0.000	0.000	0.000	0.000	0.000
84	A	77	ARG	1	0.951	0.934	27.875	0.191	0.191	0.000	0.000	0.000	0.000
85	A	78	ALA	0	-0.006	0.004	23.573	0.006	0.006	0.000	0.000	0.000	0.000
86	A	79	GLY	0	0.070	0.017	21.554	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	80	LEU	0	-0.026	-0.017	22.139	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	81	GLY	0	-0.002	0.005	22.301	0.016	0.016	0.000	0.000	0.000	0.000
89	A	82	MET	0	-0.037	-0.011	16.048	0.017	0.017	0.000	0.000	0.000	0.000
90	A	83	VAL	0	0.040	0.016	19.003	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	84	ASP	-1	-0.973	-0.986	21.413	-0.155	-0.155	0.000	0.000	0.000	0.000
92	A	85	GLU	-1	-0.911	-0.958	15.820	-0.331	-0.331	0.000	0.000	0.000	0.000
93	A	86	ALA	0	0.062	0.029	17.287	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	87	HIS	0	0.002	0.007	18.332	0.000	0.000	0.000	0.000	0.000	0.000
95	A	88	ALA	0	-0.027	-0.007	18.617	0.021	0.021	0.000	0.000	0.000	0.000
96	A	89	ALA	0	-0.036	-0.014	15.164	0.019	0.019	0.000	0.000	0.000	0.000
97	A	90	LEU	0	-0.077	-0.047	16.270	0.012	0.012	0.000	0.000	0.000	0.000
98	A	91	PRO	0	0.012	0.012	19.484	0.006	0.006	0.000	0.000	0.000	0.000
99	A	92	GLU	-1	-0.958	-0.999	22.942	-0.125	-0.125	0.000	0.000	0.000	0.000
100	A	93	ALA	0	-0.041	0.005	21.515	0.001	0.001	0.000	0.000	0.000	0.000
101	A	94	HIS	0	0.000	0.010	23.625	0.010	0.010	0.000	0.000	0.000	0.000
102	A	95	VAL	0	-0.006	-0.015	24.556	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	96	GLY	0	0.007	0.011	26.294	0.020	0.020	0.000	0.000	0.000	0.000
104	A	97	PHE	0	-0.032	-0.020	26.902	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	98	DVA	0	0.024	0.003	28.777	0.012	0.012	0.000	0.000	0.000	0.000
106	A	99	GLY	0	-0.065	-0.018	28.572	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	100	VAL	0	-0.044	-0.003	29.200	0.012	0.012	0.000	0.000	0.000	0.000
108	A	101	DAL	0	-0.005	-0.002	29.581	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	102	ARG	1	0.871	0.910	27.983	0.215	0.215	0.000	0.000	0.000	0.000
110	A	103	ASP	-1	-0.879	-0.931	32.297	-0.143	-0.143	0.000	0.000	0.000	0.000
111	A	104	GLU	-1	-0.907	-0.946	34.948	-0.135	-0.135	0.000	0.000	0.000	0.000
112	A	105	GLN	0	-0.017	-0.015	36.392	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	106	THR	0	-0.066	-0.039	37.383	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	107	HIS	0	0.022	0.004	30.157	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	108	GLN	0	-0.044	-0.005	33.982	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	109	PRO	0	-0.003	0.013	31.396	0.006	0.006	0.000	0.000	0.000	0.000
117	A	110	VAL	0	0.034	0.016	33.884	0.002	0.002	0.000	0.000	0.000	0.000
118	A	111	PRO	0	-0.008	0.008	34.108	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	112	DTY	0	-0.049	-0.038	34.341	0.014	0.014	0.000	0.000	0.000	0.000
120	A	113	DLE	0	-0.035	-0.040	34.296	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	114	DAS	-1	-0.875	-0.940	33.055	-0.170	-0.170	0.000	0.000	0.000	0.000
122	A	115	DSN	0	-0.044	-0.016	32.892	0.006	0.006	0.000	0.000	0.000	0.000
123	A	116	LEU	0	0.037	0.017	29.376	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	117	PRO	0	-0.062	-0.038	29.828	0.011	0.011	0.000	0.000	0.000	0.000
125	A	118	DAS	-1	-0.914	-0.969	32.626	-0.134	-0.134	0.000	0.000	0.000	0.000
126	A	119	ASP	-1	-0.915	-0.945	29.170	-0.228	-0.228	0.000	0.000	0.000	0.000
127	A	120	LEU	0	-0.006	-0.021	31.862	0.009	0.009	0.000	0.000	0.000	0.000
128	A	121	THR	0	-0.042	-0.038	29.222	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	122	ASP	-1	-0.904	-0.938	27.229	-0.212	-0.212	0.000	0.000	0.000	0.000
130	A	123	VAL	0	-0.080	-0.058	25.665	0.005	0.005	0.000	0.000	0.000	0.000
131	A	124	PRO	0	0.032	0.041	20.482	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	125	VAL	0	0.033	0.009	21.682	0.015	0.015	0.000	0.000	0.000	0.000
133	A	126	MET	0	-0.040	-0.020	14.244	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	127	VAL	0	0.011	0.008	19.156	0.029	0.029	0.000	0.000	0.000	0.000
135	A	128	LEU	0	-0.013	-0.003	17.316	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	129	ASP	-1	-0.848	-0.959	18.754	-0.324	-0.324	0.000	0.000	0.000	0.000
137	A	130	PRO	0	0.017	0.012	17.847	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	131	MET	0	-0.013	0.009	18.017	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	132	VAL	0	0.054	0.043	18.803	0.040	0.040	0.000	0.000	0.000	0.000
140	A	133	ALA	0	0.032	-0.003	21.030	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	134	THR	0	0.050	0.003	23.772	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	135	GLY	0	0.070	0.036	24.993	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	136	GLY	0	-0.021	0.044	25.961	0.002	0.002	0.000	0.000	0.000	0.000
144	A	137	SER	0	0.051	0.017	26.302	0.005	0.005	0.000	0.000	0.000	0.000
145	A	138	MET	0	0.018	0.029	21.205	0.008	0.008	0.000	0.000	0.000	0.000
146	A	139	THR	0	-0.002	-0.067	25.264	0.013	0.013	0.000	0.000	0.000	0.000
147	A	140	HIS	0	0.012	0.015	27.594	0.025	0.025	0.000	0.000	0.000	0.000
148	A	141	THR	0	0.006	-0.003	25.930	0.013	0.013	0.000	0.000	0.000	0.000
149	A	142	LEU	0	0.006	-0.017	22.894	0.007	0.007	0.000	0.000	0.000	0.000
150	A	143	GLY	0	-0.015	-0.002	27.196	0.007	0.007	0.000	0.000	0.000	0.000
151	A	144	LEU	0	0.003	-0.005	30.497	0.012	0.012	0.000	0.000	0.000	0.000
152	A	145	LEU	0	0.014	0.043	25.174	0.005	0.005	0.000	0.000	0.000	0.000
153	A	146	ILE	0	-0.035	-0.008	28.166	0.008	0.008	0.000	0.000	0.000	0.000
154	A	147	SER	0	-0.120	-0.080	29.960	0.015	0.015	0.000	0.000	0.000	0.000
155	A	148	ARG	0	-0.088	-0.040	32.070	0.016	0.016	0.000	0.000	0.000	0.000
156	A	149	GLY	0	-0.006	0.011	31.595	0.000	0.000	0.000	0.000	0.000	0.000
157	A	150	ALA	0	0.075	0.054	26.193	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	151	ALA	0	0.006	-0.001	25.305	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	152	ASP	-1	-1.003	-0.983	19.530	-0.445	-0.445	0.000	0.000	0.000	0.000
160	A	153	ILE	0	0.044	0.011	20.996	0.001	0.001	0.000	0.000	0.000	0.000
161	A	154	THR	0	-0.015	-0.003	14.532	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	155	VAL	0	-0.008	-0.006	16.772	0.064	0.064	0.000	0.000	0.000	0.000
163	A	156	LEU	0	-0.015	-0.008	12.626	-0.129	-0.129	0.000	0.000	0.000	0.000
164	A	157	CYS	0	-0.069	-0.033	14.200	0.087	0.087	0.000	0.000	0.000	0.000
165	A	158	VAL	0	-0.027	-0.012	13.560	-0.140	-0.140	0.000	0.000	0.000	0.000
166	A	159	VAL	0	0.023	0.015	13.774	-0.091	-0.091	0.000	0.000	0.000	0.000
167	A	160	ALA	0	-0.004	0.003	16.110	0.042	0.042	0.000	0.000	0.000	0.000
168	A	161	ALA	0	0.013	0.012	17.774	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	162	PRO	0	0.032	0.009	19.958	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	163	GLU	-1	-0.857	-0.943	21.264	-0.294	-0.294	0.000	0.000	0.000	0.000
171	A	164	GLY	0	0.045	0.033	22.538	0.013	0.013	0.000	0.000	0.000	0.000
172	A	165	ILE	0	-0.006	-0.019	16.796	0.000	0.000	0.000	0.000	0.000	0.000
173	A	166	ALA	0	-0.049	-0.016	20.903	0.010	0.010	0.000	0.000	0.000	0.000
174	A	167	ALA	0	-0.027	-0.015	24.064	0.017	0.017	0.000	0.000	0.000	0.000
175	A	168	LEU	0	0.008	0.010	19.511	0.015	0.015	0.000	0.000	0.000	0.000
176	A	169	GLN	0	0.048	0.034	20.331	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	170	LYS	1	0.881	0.942	24.085	0.255	0.255	0.000	0.000	0.000	0.000
178	A	171	ALA	0	-0.007	0.010	26.640	0.022	0.022	0.000	0.000	0.000	0.000
179	A	172	ALA	0	0.024	-0.004	24.673	0.017	0.017	0.000	0.000	0.000	0.000
180	A	173	PRO	0	-0.048	-0.031	23.767	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	174	ASN	0	-0.015	-0.005	22.150	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	175	VAL	0	-0.011	0.021	19.513	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	176	ARG	1	0.890	0.924	12.643	0.828	0.828	0.000	0.000	0.000	0.000
184	A	177	LEU	0	-0.010	-0.002	14.904	0.034	0.034	0.000	0.000	0.000	0.000
185	A	178	PHE	0	-0.004	-0.010	8.794	-0.130	-0.130	0.000	0.000	0.000	0.000
186	A	179	THR	0	-0.012	-0.014	11.356	0.152	0.152	0.000	0.000	0.000	0.000
187	A	180	ALA	0	0.028	0.007	9.392	-0.391	-0.391	0.000	0.000	0.000	0.000
188	A	181	ALA	0	-0.023	-0.014	9.808	-0.043	-0.043	0.000	0.000	0.000	0.000
189	A	182	ILE	0	-0.038	-0.012	12.200	0.045	0.045	0.000	0.000	0.000	0.000
190	A	183	ASP	-1	-0.795	-0.893	14.839	-0.433	-0.433	0.000	0.000	0.000	0.000
191	A	184	GLU	-1	-0.963	-0.992	17.852	-0.240	-0.240	0.000	0.000	0.000	0.000
192	A	185	GLY	0	0.008	-0.007	21.041	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	186	LEU	0	-0.076	-0.007	23.190	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	187	ASN	0	0.069	0.040	26.084	0.001	0.001	0.000	0.000	0.000	0.000
195	A	188	GLU	-1	-0.932	-0.965	29.177	-0.148	-0.148	0.000	0.000	0.000	0.000
196	A	189	VAL	0	-0.012	0.002	31.118	0.001	0.001	0.000	0.000	0.000	0.000
197	A	190	ALA	0	-0.033	-0.027	29.078	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	191	TYR	0	-0.024	-0.023	26.612	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	192	ILE	0	-0.016	-0.011	20.285	0.004	0.004	0.000	0.000	0.000	0.000
200	A	193	VAL	0	-0.032	-0.006	23.407	0.010	0.010	0.000	0.000	0.000	0.000
201	A	194	PRO	0	0.016	-0.011	19.360	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	195	GLY	0	-0.007	0.004	19.712	0.017	0.017	0.000	0.000	0.000	0.000
203	A	196	LEU	0	-0.002	-0.011	17.806	0.008	0.008	0.000	0.000	0.000	0.000
204	A	197	GLY	0	0.020	0.020	21.792	0.029	0.029	0.000	0.000	0.000	0.000
205	A	198	ASP	-1	-0.822	-0.934	24.611	-0.246	-0.246	0.000	0.000	0.000	0.000
206	A	199	ALA	0	0.070	0.024	21.957	0.008	0.008	0.000	0.000	0.000	0.000
207	A	200	GLY	0	-0.073	-0.003	23.760	0.005	0.005	0.000	0.000	0.000	0.000
208	A	201	ASP	-1	-0.808	-0.895	26.601	-0.153	-0.153	0.000	0.000	0.000	0.000
209	A	202	ARG	1	0.783	0.890	23.825	0.210	0.210	0.000	0.000	0.000	0.000
210	A	203	GLN	0	-0.124	-0.108	23.560	0.001	0.001	0.000	0.000	0.000	0.000
211	A	204	PHE	0	-0.046	-0.014	26.123	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:GLY)